坩埚下降法中各向热异性坩埚热场的数值模拟

本文对不同坩埚热物性组合时计算得到的结果进行了比较.对各向异性坩埚而言,纵向导热系数应该优先选择较小的材料;也可选择具有与晶体和熔体的导热系数相当导热系数的材料.横向导热系数则越大越有利于晶体生长.复合坩埚两种坩埚材料的导热系数最好不要相差太大.     

Bridgman法晶体生长的热物性各向同性坩埚的选择

本文对不同坩埚热物性组合时计算得到的结果进行了比较.对各向同性坩埚而言,应该优先选择具有与晶体和熔体的导热系数相当导热系数的材料,也可选择导热系数较大的材料.在强度允许的情况下,减小坩埚壁厚对晶体生长有利.     

熔体热辐射对晶体中温度场和应力场的影响

熔体热辐射被晶体逐渐吸收的过程是光子将能量转移到晶格的过程.用导热微分方程描述晶体中温度场时,把吸收的辐射热当做晶体产生的内热,方程从Laplace形式变为Posson形式.仅从顶表面耗散热量的情况下,不考虑对辐射的吸收,晶体中轴向温度梯度为恒值.考虑对辐射的吸收,固液界面处轴向温度梯度最小,向上逐渐增加,最后趋于恒值.但这个恒值比不考虑辐射吸收时大,晶体具有较高的温度.晶体对熔体热辐射平均吸收系数是决定影响大小的主要因素.当吸收系数接近于零时(晶体完全透明)或吸收系数很大时(晶体完全不透明)辐射对晶体温度场的影响可忽略不计.辐射的吸收使晶体下部热应力轴向分量变小,晶体上部热应力轴向分量变大.     

铁电铌酸钾锂晶体的生长

用电阻加热引上法生长了不开裂、全透明的具有倍频性能的铌酸钾锂(KLN)晶体.研究了影响晶体开裂的主要因素和晶体生长的稳定性.发现用引上法生长KLN晶体时,要得到全透明、不开裂的KLN晶体,熔体中Li2O的含量应该低于26.5mol;,拉速应低于0.5mm/h,以及生长过程中应该选择凸的固液界面以保证晶体生长的稳定性.在Li2O含量较高的熔体中生长KLN晶体时,[100]取向的籽晶比[001]取向的籽晶更有利于晶体生长.用由Li2O含量为26mol;的熔体中沿[100]取向生长的KLN晶体对Ti:Al2O3激光器输出的820nm的激光倍频,获得410nm的蓝光输出.     

泡生法蓝宝石单晶不同生长阶段的数值模拟研究

针对泡生法蓝宝石单晶生长的不同生长阶段的温场、流场和固液界面形状进行数值模拟研究.并分析了加热器相对坩埚的轴向位置和不同生长速率对蓝宝石单晶生长的影响.结果表明:在蓝宝石单晶生长中,在靠近坩埚壁面和固液界面的熔体内,等温线密,温度梯度较大;在靠近坩埚底部的熔体内,等温线稀疏,温度梯度较小.随着晶体高度的增加,熔体对流由放肩阶段的两个涡胞变成等径阶段的一个涡胞,熔体平均温度有小幅度下降;加热器相对坩埚的轴向位置对晶体生长炉内温场和固液界面形状影响很大,随着加热器位置上移,晶体内平均温度升高,温度梯度减小;熔体内平均温度降低,温度梯度增大.同时固液界面凸度增大.随着晶体生长速率增大,固液界面凸度增大,界面更加凸向熔体.     

大直径硅单晶生长过程中固/液界面形状及熔体流动的数值分析

数值模拟技术是提升大直径硅单晶质量、降低晶体制备成本的有效工具.利用切克劳斯基法生长硅单晶时,固/液界面的形变程度是衡量晶体质量的关键参数.由于单晶炉体内的高温环境导致对界面的直接观察极为困难,因此本文采用有限元法对生长16英寸直径硅单晶过程中,不同生长阶段的固/液界面形状及熔体流动情况进行计算.数值计算结果表明:在本文所用的热场及工艺参数条件下,随着晶体长度的不断增加,固/液界面的形变量增加同时晶体内部的热应力加大;通过对晶体提拉速率及晶体转速-坩埚转速的比值的调整,我们发现,降低晶体的提拉速率以及精确的控制转速比可以使晶体各个阶段都获得比较理想的界面形状.     

大晶粒多晶硅铸锭生长的热场设计与模拟

为了生长大晶粒的多晶硅铸锭,晶体从形核到后续生长的热场环境控制至关重要.本文首先在侧加热器与散热块之间加一可移动的隔热环.通过向上移动隔热环,并在底部喷射氩气冷却,对生长工艺进行优化控制.然后利用数值模拟,对改进后的生长界面形状、晶体和熔体中的等温线、晶体和熔体的轴向温度分布以及冷却量对生长环境的影响进行分析.模拟结果表明:冷却速率的最佳值在5 ～ 15 W/m2之间,且优化后的晶体和熔体中等温线更平坦,晶体轴向温度梯度增大约1.72 K/cm,从而可有效地避免侧壁形核,促进大晶粒的生长,同时提高了生长速率.     

分离结晶垂直Bridgman法生长CdZnTe晶体的全局数值模拟

采用FLUENT软件对分离结晶Bridgman法生长CdZnTe晶体进行了全局数值模拟.模拟对象为:熔体上部边界条件分别为固壁和自由表面时两种晶体生长系统.重点考虑坩埚和晶体之间狭缝宽度e和重力对分离结晶过程的影响.在计算中分别取e=0 mm、0.5 mm和1 mm三种狭缝宽度,得到了在微重力和常重力条件下的温度分布、结晶界面形状以及流函数分布图.结果表明:在微重力条件下,当熔体上部为固壁时,随着狭缝宽度的增大,热毛细力作用增强,流动强度增强;当熔体上部为自由表面时,则与之相反.在常重力条件下,由于浮力-热毛细对流的共同作用,随着狭缝宽度的增加,流动强度逐渐减弱,有助于提高晶体生长质量.     

泡生法生长蓝宝石晶体中固液界面形状的数值模拟研究

在泡生法蓝宝石单晶生长中,固液界面形状对晶体生长质量影响极大.本文针对泡生法蓝宝石晶体生长进行数值模拟,研究了晶体半透明性、放肩角、底部钼屏保温层厚度、加热器侧部和底部功率分配比等对固液界面形状的影响.模拟结果发现:不考虑蓝宝石晶体的半透明性,则固液界面凹向熔体生长,反之则固液界面凸向熔体生长;放肩角增大、底部钼屏保温层增厚,都造成固液界面凸度减小;加热器侧部与底部的功率比增大,则固液界面凸度增大.实际的固液界面形状取决于多种参数的综合作用.     

热屏结构对大直径单晶硅生长影响的数值分析

采用有限元法计算了300 mm硅单晶生长过程中,热屏结构对炉体内温度分布、熔体中流场以及晶体内热应力的影响.计算所用的模型涵盖了晶体生长过程中的主要物理现象,包括结晶潜热的释放、结晶前沿的形变、熔体中热和质的传输以及氧的输运等.计算结果表明使用直壁式热屏时,晶体-熔体界面变得更加平坦同时结晶前沿处的热应力大幅度下降,减少了发生宏观位错的可能性,此外熔体中的氧含量显著降低.     

Numerical study of radial temperature distribution in the AlN sublimation growth system

A large radial temperature gradient in the AlN sublimation growth system would lead to non‐uniform growth rate along the radial direction and introduce thermal stress in the as grown crystal. In this paper, we have numerically studied the radial thermal uniformity in the crucible of a AlN sublimation growth system. The temperature difference on the source top surface is insignificant while the radial temperature gradient on the lid surface is too large to be neglected. The simulation results showed that the crucible material with a large thermal conductivity is beneficial to obtain a uniform temperature distribution on the lid surface. Moreover, it was found that the temperature gradient on the lid surface decreases with increased lid thickness and decreased top window size.     

Low-temperature properties of glassy and crystalline states of n-butanol

We present low-temperature measurements of the specific heat and the thermal conductivity for the three solid phases of n-butanol, namely glass, crystal and “glacial” phases. Whereas crystal and glass ones are found to exhibit the expected thermal behavior for crystalline and non-crystalline solids, respectively (i.e. Debye theory for crystals, and universal low-temperature properties with a boson peak and a concomitant plateau in the thermal conductivity for glasses), the so-called “glacial phase” behaves as a very defective crystal, confirming earlier work that identifies it as a mixed phase of nanocrystallites and a disordered matrix. We have also measured longitudinal and transverse sound velocities at low temperatures for the glass phase. The elastic Debye coefficient and Debye temperature of the glass determined from these measurements are found to agree very well with the calorimetric ones obtained from a SPM analysis of the specific heat.     

Wave mechanism of the effect of external fields on crystallization

Over the region of the electric double layer of the system solution-crystal, electroacoustic waves are generated by thermal movements of molecules and ions. Electrostatic field of the waves picks out crystal-forming particles affecting thereby the rate of their deposition. The effect is controlled by the ratio of the frequency of the waves to that of vibrations of molecules in the crystal lattice. When an external variable electric field and a static magnetic field are applied to the system, the latter brings about anisotropy of generation of the electrostatic wave (in the field direction only) and appearance of another wave, transverse to the field, of the frequency higher than that of the longitudinal wave. As a result, asymmetry is produced in the growth rate of orthogonal faces of a crystal.     

杂质和缺陷对SiC单晶导热性能的影响

目前关于SiC单晶室温的导热性能,以及导热特性随温度的变化方面的研究报道还存在较大的差异,有关SiC单晶热导率的研究主要是沿c轴<0001>晶向或者垂直于c轴的某一晶向进行的,无法有效地解释热导率的各向异性.本文研究了4H-SiC和6H-SiC单晶<1100>,<1120>,<0001>三个不同晶向上热导率以及其随温度...     

二维CdO的低晶格热导率研究

寻求具有较小晶格热导率k_lat的高热电性能的二维材料具有重要意义。基于从头计算和声子玻耳兹曼输运理论,该研究首先对二维CdO结构进行优化,并通过计算声子谱验证了单层CdO的动力学稳定性。在此基础上详细研究了单层CdO的声子输运性质。计算表明在室温下单层CdO的晶格热导率k_lat约为5.7 W/(m·K),低于单层石墨烯、磷烯、黑磷和MoS₂等二维材料的晶格热导率。其中,Z方向声学模式(Z-direction acoustic, ZA),横声学支(transverse acoustic,TA),纵声学支(longitudinal acoustic, LA),Z方向光学模式(Z-direction optical, ZO),横光学支(transverse optical, TO),纵光学支(longitudinal optical, LO)对k_lat的百分比贡献分别为73.7％、13.9％、3.7％、2.8％、4.7％和1.2％。研究发现,ZA、TA、LA声学支和光学支之间的强散射是导致单层CdO低热导率的原因。本文计算结果可用于指导基于CdO的低维热电器件的设计。     

X-ray diffraction by polydomain crystals modulated by transverse waves of atomic displacements. 1. Single-wave modulation in crystals

The intensity distributions of diffuse X-ray scattering caused by domains characterized by the transverse wave of atomic displacements polarized in the (010) plane and propagating along the [001] direction are calculated by numerical methods analyzed in the kinematical approximation. The regular changes in the intensity and half-width of the satellite peaks are revealed as functions of the wave amplitude and the average domain size. The characteristic features of diffraction are considered in the case where the defect-density wave in the crystal affects the parameters of the displacement wave.     

DC conductivity studies in K3Na(SeO4)2 single crystals

DC electrical conductivity studies were carried out along the three crystallographic axes for Tripotassium sodium diselenate (K₃Na(SeO₄)₂ or KNSe). Earlier studies of phase transition in this crystal show successive phase transitions at 334 K, 346 K, 730 K, and 758 K. In this paper we report the dc electrical conductivity measurements in the temperature region 303 K – 430 K along a, b and c – axes. An anomaly in conductivity was obtained around 341 K and another one around 333 K. These can be attributed as due to phase transitions in this crystal. A strong anomaly also has been observed along the c‐axis and comparatively week one along a and b axes around 395 K for the first time. This can be due to newly observed phase transition in the crystal. DSC taken for the sample also shows endothermic peak supporting the occurrence of newly observed phase transition. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

梯度掺杂的YVO4-Nd∶YVO4复合晶体

利用改进的提拉法生长了一种新型YVO₄-Nd∶YVO₄ 复合晶体,在晶体中部实现了Nd³⁺的0.10%~0.25%(原子数分数)浓度梯度掺杂。晶体中, Nd³⁺掺杂区的弱吸收系数较未掺杂区大,表现出界面吸收现象。观测了复合晶体对泵浦光的吸收和温度分布,发现晶体沿轴向的泵浦吸收相对均匀,温度梯度相对较小。未镀膜的复合晶体样品在1 064 nm波段显示了良好的连续激光性能,光-光转换效率为37.0%,斜效率为40.9%。     

Ga3+:KTP晶体c向电导率的研究

采用ICP-AES法测定了Ga3+:KTP晶体中掺质Ga3+离子含量,并由此得出Ga3+离子在相应晶体生长体系中的平均分配系数为0.0373;采用静电计和多频测试仪测定并计算出Ga3+:KTP晶体c向的电导率,将其与纯KTP晶体者进行比较.结果发现,Ga3+:KTP晶体c向电导率比纯KTP晶体c向电导率在交流情况下最大降低了两个数量级以上.文中对晶体c向电导率的降低机理进行了探讨.